Basic information about inhibitors

IPAD-DB ID	C00052
Name	LY3202626
Category	Natural compounds
2D Structure
3D Structure
Molecular Formula	C 2 2 H 2 0 F 2 N 8 O 2 S
Molecular Weight	498.5 g/mol
IUPAC Name	N-[3-[(4aR, 7aS)-2-amino-6-(5-fluoropyrimidin-2-yl)-4, 4a, 5, 7-tetrahydropyrrolo[3, 4-d][1, 3]thiazin-7a-yl]-4-fluorophenyl]-5-methoxypyrazine-2-carboxamide
InChI	InChI=1S/C22H20F2N8O2S/c1-34-18-8-26-17(7-27-18)19(33)30-14-2-3-16(24)15(4-14)22-11-32(21-28-5-13(23)6-29-21)9-12(22)10-35-20(25)31-22/h2-8, 12H, 9-11H2, 1H3, (H2, 25, 31)(H, 30, 33)/t12-, 22-/m0/s1
InChIKey	VQSRKMNBWMHJKY-YTEVENLXSA-N
Canonical SMILES	COC1=NC=C(N=C1)C(=O)NC2=CC(=C(C=C2)F)C34CN(CC3CSC(=N4)N)C5=NC=C(C=N5)F
PubChem CID	78210254
DrugBank Accession Number	-
CAS Registry Number	1628690-73-2

Biological activity data

Ki	-
EC50	-
IC50	0.615 nM(BACE-1)
Inhibition	-
Toxicity	-
ROS(reactive oxygen species)	-
Metal Chelating	-
BBB(blood-brain barrier)	-
Target Protein	β-site amyloid precursor protein cleaving enzyme 1 (BACE1)
Effects	-
Research Models	-
Main Source	-
Ref. Link

Physicochemical properties

Molecular Weight(Computed by SwissADME)	498.51
Hac(Computed by SwissADME)	35
Volume(Computed by ADMETlab 2.0)	453.483
Density(Computed by ADMETlab 2.0)	1.098
nRing(Computed by ADMETlab 2.0)	5
MaxRing(Computed by ADMETlab 2.0)	9
nHet(Computed by ADMETlab 2.0)	13
fChar(Computed by ADMETlab 2.0)	0
nRig(Computed by ADMETlab 2.0)	30
Flexibility(Computed by ADMETlab 2.0)	0.2
Stero Centers(Computed by ADMETlab 2.0)	2
LogS(Computed by ADMETlab 2.0)	-3.894
LogD(Computed by ADMETlab 2.0)	2.929

ADMET properties

logP(Computed by ADMETlab 2.0)	2.83
TPSA(Computed by SwissADME)	156.81
Hbond Acceptor(Computed by SwissADME)	9
Hbond Donor(Computed by SwissADME)	2
Rotatable Bonds(Computed by SwissADME)	6

Pharmacokinetics

GI Absorption(Computed by SwissADME)	Low
BBB(blood-brain barrier) Permeant(Computed by SwissADME)	No
P-gp Substrate(Computed by SwissADME)	Yes
CYP1A2 Inhibitor(Computed by SwissADME)	No
CYP2C19 Inhibitor(Computed by SwissADME)	No
CYP2C9 Inhibitor(Computed by SwissADME)	No
CYP2D6 Inhibitor(Computed by SwissADME)	No
CYP3A4 Inhibitor(Computed by SwissADME)	Yes
log Kp(Skin Permeation)(Computed by SwissADME)	-8.43

Druglikeness

Lipinski(Computed by SwissADME)	0
Ghose(Computed by SwissADME)	2
Veber(Computed by SwissADME)	1
Egan(Computed by SwissADME)	1
Muegge(Computed by SwissADME)	1
Bioavailability Score(Computed by SwissADME)	0.55